MMsINC Database Search


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MMsINC code: MMs00347295

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1c(nnc1CNc1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C16H15N3O2/c1-20-14-9-5-8-13(10-14)17-11-15-18-19-16(21-15)12-6-3-2-4-7-12/h2-10,17H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1754 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.79847	SlogP: 3.6237	Reactive groups: 0

Topological Properties
Globularity: 0.0433058	Sterimol/B1: 2.34608	Sterimol/B2: 3.00637	Sterimol/B3: 4.14355
Sterimol/B4: 5.56026	Sterimol/L: 18.2165

Surface and Volume Properties
Accessible surface: 544.345	Positive charged surface: 332.326	Negative charged surface: 212.019	Volume: 272.25
Hydrophobic surface: 444.449	Hydrophilic surface: 99.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.